[3-dodecanoyloxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate

C56H94O6 — CID 138295865

About [3-dodecanoyloxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate

[3-dodecanoyloxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate (PubChem CID 138295865) has the molecular formula C56H94O6 and a molecular weight of 863.36 g/mol. Its IUPAC name is [3-dodecanoyloxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate.

Molecular Properties

• Compound Name: [3-dodecanoyloxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate
• PubChem CID: 138295865
• Molecular Formula: C56H94O6
• Molecular Weight: 863.36 g/mol
• Exact Mass: 862.71
• IUPAC Name: [3-dodecanoyloxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate
• SMILES: CCCCC/C=C\C=C/C=C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC
• InChI: InChI=1S/C56H94O6/c1-4-7-10-13-16-19-21-23-25-27-29-30-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-33-31-28-26-24-22-20-17-14-11-8-5-2/h16,19,21,23-27,29-31,33,38,41,53H,4-15,17-18,20,22,28,32,34-37,39-40,42-52H2,1-3H3/b19-16-,23-21-,26-24-,27-25-,30-29-,33-31-,41-38-
• InChIKey: XGMKYQJMTKPWHR-CVQQLGOOSA-N
• XLogP: 16.81
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.36
LogP ≤ 5	16.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-dodecanoyloxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

The IUPAC name of [3-dodecanoyloxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate (CID 138295865) is [3-dodecanoyloxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate.

What is the SMILES notation for [3-dodecanoyloxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

The canonical SMILES for [3-dodecanoyloxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate is CCCCC/C=C\C=C/C=C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC.

What is the InChIKey of [3-dodecanoyloxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

The InChIKey is XGMKYQJMTKPWHR-CVQQLGOOSA-N. The full InChI is InChI=1S/C56H94O6/c1-4-7-10-13-16-19-21-23-25-27-29-30-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-33-31-28-26-24-22-20-17-14-11-8-5-2/h16,19,21,23-27,29-31,33,38,41,53H,4-15,17-18,20,22,28,32,34-37,39-40,42-52H2,1-3H3/b19-16-,23-21-,26-24-,27-25-,30-29-,33-31-,41-38-.

What are the key properties of [3-dodecanoyloxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

[3-dodecanoyloxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate has a molecular weight of 863.36 g/mol, XLogP of 16.81, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-dodecanoyloxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate is sourced from PubChem (CID 138295865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).